REMARK Name = BDB000316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.121 -1.084 -0.450 0.00 0.00 -0.011 A ATOM 2 C LIG 1 -1.026 -0.198 -0.474 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.297 -0.658 -0.366 0.00 0.00 +0.079 A ATOM 4 N LIG 1 1.411 0.222 -0.407 0.00 0.00 -0.262 N ATOM 5 C LIG 1 2.693 -0.245 -0.132 0.00 0.00 +0.268 C ATOM 6 C LIG 1 2.810 -1.750 0.242 0.00 0.00 +0.208 C ATOM 7 O LIG 1 1.736 -2.616 -0.128 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 2.882 -1.805 1.783 0.00 0.00 +0.071 C ATOM 9 O LIG 1 3.671 0.509 -0.107 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.507 -2.032 -0.230 0.00 0.00 +0.144 A ATOM 11 C LIG 1 -0.567 -2.925 -0.226 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -1.874 -2.456 -0.330 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 4.045 -2.345 -0.456 0.00 0.00 +0.010 A ATOM 14 C LIG 1 5.251 -2.623 0.208 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.341 -3.148 -0.488 0.00 0.00 +0.127 A ATOM 16 F LIG 1 7.476 -3.407 0.175 0.00 0.00 -0.205 F ATOM 17 C LIG 1 6.274 -3.407 -1.848 0.00 0.00 +0.076 A ATOM 18 C LIG 1 5.093 -3.130 -2.515 0.00 0.00 +0.127 A ATOM 19 F LIG 1 5.005 -3.370 -3.830 0.00 0.00 -0.205 F ATOM 20 C LIG 1 3.991 -2.605 -1.842 0.00 0.00 +0.046 A ENDBRANCH 6 13 BRANCH 1 22 ATOM 21 C LIG 1 -4.250 -0.179 0.545 0.00 0.00 +0.056 A ATOM 22 C LIG 1 -3.496 -0.579 -0.558 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -4.150 -0.461 -1.788 0.00 0.00 +0.129 A ATOM 24 N LIG 1 -5.405 -0.006 -1.909 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 -6.042 0.336 -0.793 0.00 0.00 +0.214 A ATOM 26 N LIG 1 -5.513 0.290 0.429 0.00 0.00 -0.219 NA BRANCH 23 27 ATOM 27 N LIG 1 -3.513 -0.820 -2.990 0.00 0.00 -0.343 N ATOM 28 H LIG 1 -2.662 -0.279 -3.104 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 -3.250 -1.801 -2.955 0.00 0.00 +0.144 HD ENDBRANCH 23 27 BRANCH 25 30 ATOM 30 N LIG 1 -7.327 0.819 -0.913 0.00 0.00 -0.327 N ATOM 31 H LIG 1 -7.537 1.434 -0.141 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 -7.463 1.179 -1.848 0.00 0.00 +0.145 HD ENDBRANCH 25 30 BRANCH 21 34 ATOM 33 C LIG 1 -3.149 1.136 2.378 0.00 0.00 +0.010 C ATOM 34 C LIG 1 -3.717 -0.212 1.958 0.00 0.00 +0.053 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 1.253 1.649 -0.690 0.00 0.00 +0.142 C BRANCH 35 36 ATOM 36 C LIG 1 1.090 2.485 0.582 0.00 0.00 +0.179 C BRANCH 36 37 ATOM 37 O LIG 1 0.690 3.808 0.220 0.00 0.00 -0.369 OA BRANCH 37 38 ATOM 38 C LIG 1 0.607 4.673 1.364 0.00 0.00 +0.273 C BRANCH 38 39 ATOM 39 C LIG 1 0.136 6.077 0.996 0.00 0.00 +0.413 C ATOM 40 F LIG 1 -1.097 6.061 0.444 0.00 0.00 -0.168 F ATOM 41 F LIG 1 0.070 6.853 2.105 0.00 0.00 -0.168 F ATOM 42 F LIG 1 0.979 6.681 0.131 0.00 0.00 -0.168 F ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10